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3-Butyn-1-ol

3-Butyn-1-ol structure

CAS No:
927-74-2
Formula:
C4H6O
Chemical Name:
3-Butyn-1-ol
Synonyms:
3-Butyn-1-ol;1-Butyn-4-ol;(2-Hydroxyethyl)acetylene;3-Butynol;4-Hydroxy-1-butyne;3-Butynyl alcohol;1-Hydroxy-3-butyne;NSC 9708;3-Butyn-1-yl alcohol
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

colourless liquid

But-3-yn-1-ol is a terminal acetylenic compound that is but-1-yne with one of the methyl hydrogens substituted by a hydroxy group. It is a terminal acetylenic compound and a member of butyn-1-ols.

3-Butyn-1-ol Basic Attributes

Molecular Weight：

70.09

Exact Mass：

70.09

EC Number：

213-161-9

UNII：

P74L430293

NSC Number：

9708

DSSTox ID：

DTXSID1022136

HScode：

2905290000

Characteristics

PSA：

20.2

XLogP3：

0.1

Appearance：

clear liquid

Density：

0.9236 g/cm³ @ Temp: 20 °C

Melting Point：

-63.6 °C

Boiling Point：

129 °C

Flash Point：

36.1±0.0 °C

Refractive Index：

1.439

Storage Conditions：

Flammables area

Safety Information

Packing level：

Ⅲ

Hazard category：

Transport codes：

1986

wgk germany：

hazard class code：

3,6.1

safety instructions：

S26-S36-S37/39-S16

RTECS Number：

ES0710000

Marks：

Xi:Irritant;

Stability/Shelf Life：

Stable. Substances to be avoided include oxidizing agents, acids and acid anhydrides, copper and copper alloys. Flammable.

Precautionary statement(s)：

P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, P501

Hazard Statements：

H226

GHS Classification：

|Warning|H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501|Aggregated GHS information provided by 103 companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

3-butyn-1-ol

3-Butyn-1-ol Use and Manufacturing

Uses

(3-Butyn-1-ol) Alkynyl substrate used in a study of a palladium-catalyzed coupling with β-tetrionic acid bromide leading to alkynyl substituted furanones in good yield.1

Manufacturing Info：

3-Butyn-1-ol: ACTIVE|PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Computed Properties

Molecular Weight:70.09
XLogP3:0.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:1
Exact Mass:70.041864811
Monoisotopic Mass:70.041864811
Topological Polar Surface Area:20.2
Heavy Atom Count:5
Complexity:47.9
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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